# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:31:48 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)[S](O)(=O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 B1Y  B1Y  '(1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid'  ligand  29  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B1Y
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 B1Y  N19  N  NH2   0  -0.737   0.4102  -0.0526   1.6326
 B1Y  C20  C  CH1   0  -0.112   0.2139  -0.0414   0.2011
 B1Y  C21  C  CH1   0  -0.153   1.4144   0.6530  -0.4368
 B1Y  O22  O  OH1   0  -0.620   1.4621   0.5672  -1.8089
 B1Y  C24  C  CH2   0  -0.442  -1.0804   0.6161  -0.2933
 B1Y  C25  C  CH1   0  -0.394  -2.3178  -0.0265   0.3073
 B1Y  C26  C  CH2   0  -0.502  -2.5659  -1.4833  -0.0848
 B1Y  C27  C  CH2   0  -0.226  -4.0856  -1.6296   0.0078
 B1Y  N28  N  NH1   0  -0.653  -4.5397  -0.2839  -0.2744
 B1Y  C29  C  C     0   0.488  -3.6085   0.6673  -0.1028
 B1Y  O30  O  O     0  -0.380  -3.7716   1.8699  -0.2334
 B1Y  H19  H  HNH2  0   0.345   0.1911   0.8468   2.0438
 B1Y  H20  H  HCH1  0   0.240   0.2302  -1.0865  -0.1288
 B1Y  H21  H  HCH1  0   0.308   1.4562   1.7092  -0.1551
 B1Y  H23  H  HOH1  0   0.454   1.2232  -0.3239  -2.0920
 B1Y  H24  H  HCH2  0   0.201  -1.0614   1.6809  -0.0421
 B1Y  H25  H  HCH2  0   0.281  -1.1276   0.5461  -1.3864
 B1Y  H26  H  HCH1  0   0.295  -2.2731   0.0566   1.4017
 B1Y  H27  H  HCH2  0   0.272  -2.2407  -1.6474  -1.1154
 B1Y  H28  H  HCH2  0   0.215  -2.0452  -2.2008   0.5473
 B1Y  H29  H  HCH2  0   0.203  -4.4854  -2.3387  -0.7162
 B1Y  H30  H  HCH2  0   0.262  -4.3998  -1.9520   1.0045
 B1Y  H31  H  HNH1  0   0.379  -5.5093  -0.0597  -0.4361
 B1Y  S1   S  S     0   1.381   2.9617  -0.0618   0.2943
 B1Y  O3   O  OS    0  -0.731   3.3622   0.5667   1.5407
 B1Y  O1   O  OS    0  -0.509   2.8979  -1.5103   0.2075
 B1Y  O2   O  OS    0  -0.706   3.9885   0.4440  -0.8422
 B1Y  H35  H  H     0   0.494   4.8172   0.7514  -0.4406
 B1Y  H2   H  HNH2  0   0.345  -0.1838  -0.7394   2.0757

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 B1Y  N19  C20  single  1.445  0.020  1.445
 B1Y  O22  C21  single  1.376  0.020  1.376
 B1Y  C20  C21  single  1.526  0.020  1.526
 B1Y  C20  C24  single  1.534  0.020  1.534
 B1Y  C24  C25  single  1.518  0.020  1.518
 B1Y  C25  C26  single  1.529  0.020  1.529
 B1Y  C25  C29  single  1.522  0.020  1.522
 B1Y  C26  C27  single  1.530  0.020  1.530
 B1Y  C29  O30  double  1.221  0.020  1.221
 B1Y  C29  N28  single  1.342  0.020  1.342
 B1Y  C27  N28  single  1.448  0.020  1.448
 B1Y  N19  H19  single  0.890  0.020  1.040
 B1Y  C20  H20  single  0.970  0.020  1.090
 B1Y  C21  H21  single  0.970  0.020  1.090
 B1Y  O22  H23  single  0.850  0.020  0.980
 B1Y  C24  H24  single  0.970  0.020  1.090
 B1Y  C24  H25  single  0.970  0.020  1.090
 B1Y  C25  H26  single  0.970  0.020  1.090
 B1Y  C26  H27  single  0.970  0.020  1.090
 B1Y  C26  H28  single  0.970  0.020  1.090
 B1Y  C27  H29  single  0.970  0.020  1.090
 B1Y  C27  H30  single  0.970  0.020  1.090
 B1Y  N28  H31  single  0.860  0.020  1.020
 B1Y  C21  S1   single  1.855  0.020  1.855
 B1Y  S1   O3   double  1.452  0.020  1.452
 B1Y  S1   O1   double  1.452  0.020  1.452
 B1Y  S1   O2   single  1.613  0.020  1.613
 B1Y  O2   H35  single  0.850  0.020  0.980
 B1Y  N19  H2   single  0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 B1Y  H2   N19  H19  107.36  3.000
 B1Y  H2   N19  C20  111.09  3.000
 B1Y  H19  N19  C20  111.46  3.000
 B1Y  H20  C20  C24  108.92  3.000
 B1Y  H20  C20  C21  107.24  3.000
 B1Y  C24  C20  C21  109.51  3.000
 B1Y  H20  C20  N19  106.79  3.000
 B1Y  C24  C20  N19  115.94  3.000
 B1Y  C21  C20  N19  108.10  3.000
 B1Y  S1   C21  H21  103.81  3.000
 B1Y  S1   C21  O22  109.89  3.000
 B1Y  H21  C21  O22  108.41  3.000
 B1Y  S1   C21  C20  108.43  3.000
 B1Y  H21  C21  C20  111.20  3.000
 B1Y  O22  C21  C20  114.56  3.000
 B1Y  H23  O22  C21  109.97  3.000
 B1Y  H25  C24  H24  106.96  3.000
 B1Y  H25  C24  C25  109.41  3.000
 B1Y  H24  C24  C25  109.59  3.000
 B1Y  H25  C24  C20  109.29  3.000
 B1Y  H24  C24  C20  109.18  3.000
 B1Y  C25  C24  C20  112.26  3.000
 B1Y  H26  C25  C29  105.58  3.000
 B1Y  H26  C25  C26  109.52  3.000
 B1Y  C29  C25  C26  103.16  3.000
 B1Y  H26  C25  C24  109.21  3.000
 B1Y  C29  C25  C24  113.06  3.000
 B1Y  C26  C25  C24  115.73  3.000
 B1Y  H28  C26  H27  107.82  3.000
 B1Y  H28  C26  C27  112.15  3.000
 B1Y  H27  C26  C27  109.77  3.000
 B1Y  H28  C26  C25  113.67  3.000
 B1Y  H27  C26  C25  109.67  3.000
 B1Y  C27  C26  C25  103.70  3.000
 B1Y  H30  C27  H29  107.96  3.000
 B1Y  H30  C27  N28  111.19  3.000
 B1Y  H29  C27  N28  111.12  3.000
 B1Y  H30  C27  C26  111.64  3.000
 B1Y  H29  C27  C26  112.75  3.000
 B1Y  N28  C27  C26  102.17  3.000
 B1Y  H31  N28  C29  122.01  3.000
 B1Y  H31  N28  C27  122.65  3.000
 B1Y  C29  N28  C27  114.59  3.000
 B1Y  O30  C29  N28  126.29  3.000
 B1Y  N28  C29  C25  107.45  3.000
 B1Y  O30  C29  C25  126.25  3.000
 B1Y  O2   S1   O1   107.37  3.000
 B1Y  O2   S1   O3   107.07  3.000
 B1Y  O1   S1   O3   119.67  3.000
 B1Y  O2   S1   C21   97.61  3.000
 B1Y  O1   S1   C21  108.91  3.000
 B1Y  O3   S1   C21  113.68  3.000
 B1Y  H35  O2   S1   110.56  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 B1Y  CONST_01  C27  N28  C29  C25    0.00   0.0  0
 B1Y  CONST_02  O30  C29  N28  C27  180.00   0.0  0
 B1Y  CONST_03  H31  N28  C29  C25  180.00   0.0  0
 B1Y  Var_01    N28  C27  C26  C25   28.50  30.0  1
 B1Y  Var_02    C29  N28  C27  C26  -19.63  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B1Y  chir_01  C20  N19  C21  C24  positiv
 B1Y  chir_02  C21  S1   O22  C20  negativ
 B1Y  chir_03  C25  C29  C26  C24  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 B1Y  plan-1  C25  0.020
 B1Y  plan-1  C27  0.020
 B1Y  plan-1  N28  0.020
 B1Y  plan-1  C29  0.020
 B1Y  plan-1  O30  0.020
 B1Y  plan-1  H31  0.020

